5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one

C13H24NO+ — CID 3024590

IUPAC5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one
SMILESCC(C)=CC(=O)CC[N+]1(C)CCCCC1
InChIInChI=1S/C13H24NO/c1-12(2)11-13(15)7-10-14(3)8-5-4-6-9-14/h11H,4-10H2,1-3H3/q+1
InChIKeyWSUHADKOUIZNPR-UHFFFAOYSA-N
MW210.34 g/mol
LogP2.54
Rot. Bonds4

About 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one

5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one (PubChem CID 3024590) has the molecular formula C13H24NO+ and a molecular weight of 210.34 g/mol. Its IUPAC name is 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one.

Molecular Properties

Compound Name5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one
PubChem CID3024590
Molecular FormulaC13H24NO+
Molecular Weight210.34 g/mol
Exact Mass210.19
IUPAC Name5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one
SMILESCC(C)=CC(=O)CC[N+]1(C)CCCCC1
InChIInChI=1S/C13H24NO/c1-12(2)11-13(15)7-10-14(3)8-5-4-6-9-14/h11H,4-10H2,1-3H3/q+1
InChIKeyWSUHADKOUIZNPR-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,2,5,6-Tetrahydro-1-methyl-3-pyridinyl)-1-propanone
CID 10176226
1-(1-Methyl-1,2,5,6-tetrahydropyridin-3-yl)butan-1-one
CID 15048512
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-1-one
CID 15598809
1-Methyl-1-(5-methyl-3-oxohex-4-en-1-yl)piperidin-1-ium iodide
CID 3024589
4-Acetyl-1,1-dimethyl-1,2,3,6-tetrahydro-pyridinium; iodide
CID 146969
1-(Diethylamino)-5-methyl-4-hexen-3-one hydrochloride
CID 3028618
(E)-1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-methylpent-1-en-3-one
CID 44350038
(E)-2-methyl-1-(1-methylpiperidin-2-yl)pent-1-en-3-one
CID 44350050
1-(Diethylamino)-5-methylhex-4-en-3-one
CID 3028619
Arecolone methiodide
CID 135929
1-(1-Methylpiperidin-4-ylidene)propan-2-one
CID 15601059
3-Methyl-6-(dimethylamino)-2-hexen-4-one
CID 129810031

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one?
The IUPAC name of 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one (CID 3024590) is 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one.
What is the SMILES notation for 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one?
The canonical SMILES for 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one is CC(C)=CC(=O)CC[N+]1(C)CCCCC1.
What is the InChIKey of 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one?
The InChIKey is WSUHADKOUIZNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NO/c1-12(2)11-13(15)7-10-14(3)8-5-4-6-9-14/h11H,4-10H2,1-3H3/q+1.
What are the key properties of 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one?
5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one has a molecular weight of 210.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-methylpiperidin-1-ium-1-yl)hex-4-en-3-one is sourced from PubChem (CID 3024590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).